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39 #ifndef INTEGRALS_2EL_REPEATING
40 #define INTEGRALS_2EL_REPEATING
Treal template_blas_sqrt(Treal x)
Definition: integrals_2el_repeating.h:59
Definition of the main floating-point datatype used; the ergo_real type.
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
const IntegralInfo * integralInfo
Definition: integrals_2el_repeating.h:67
double ergo_real
Definition: realtype.h:69
int multiply_by_hermite_conversion_matrix_from_left(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:261
Treal template_blas_fabs(Treal x)
~IntegratorCase()
Definition: integrals_2el_repeating.cc:65
monomial_info_struct monomial_info
Definition: integral_info.h:105
const int MAX_NO_OF_CASES
Definition: integrals_2el_repeating.cc:73
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights ¶msCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
IntegratorCase(int Nmax_in, int noOfMonomials, ergo_real exponent_in, const ergo_real *newList)
Definition: integrals_2el_repeating.cc:53
ergo_real exponent
Definition: integrals_2el_repeating.h:54
ergo_real do_2e_integral(const DistributionSpecStruct *psi)
Definition: integrals_2el_repeating.cc:90
IntegratorCase ** caseList
Definition: integrals_2el_repeating.h:69
Code for setting up basis functions starting from shells.
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
Definition: integral_info.h:148
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
Functionality for keeping track of certain kinds of integrals that are computed repeatedly,...
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
IntegratorCase * IntegratorCasePtr
Definition: integrals_2el_repeating.cc:71
ergo_real * list
Definition: integrals_2el_repeating.h:55
int multiply_by_hermite_conversion_matrix_from_right(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:253
IntegratorWithMemory(const IntegralInfo *b)
Definition: integrals_2el_repeating.cc:75
int noOfCases
Definition: integrals_2el_repeating.h:68
Definition: integrals_2el_repeating.h:46
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
int Nmax
Definition: integrals_2el_repeating.h:53
~IntegratorWithMemory()
Definition: integrals_2el_repeating.cc:82
#define pitopow52
Definition: pi.h:59